N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline

C37H38F4N4O3 — CID 160778104

IUPACN-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESFC(F)(F)Oc1ccc(CNc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cc1.Fc1ccc(CNc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cc1
InChIInChI=1S/C19H19F3N2O2.C18H19FN2O/c20-19(21,22)26-15-7-1-12(2-8-15)10-23-14-5-3-13(4-6-14)18-17-9-16(25-18)11-24-17;19-14-5-1-12(2-6-14)10-20-15-7-3-13(4-8-15)18-17-9-16(22-18)11-21-17/h1-8,16-18,23-24H,9-11H2;1-8,16-18,20-21H,9-11H2/t2*16-,17-,18+/m00/s1
InChIKeySAFHUPAAHWESNM-GBPNEBGOSA-N
MW662.73 g/mol
LogP7.24
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline

N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline (PubChem CID 160778104) has the molecular formula C37H38F4N4O3 and a molecular weight of 662.73 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
PubChem CID160778104
Molecular FormulaC37H38F4N4O3
Molecular Weight662.73 g/mol
Exact Mass662.29
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESFC(F)(F)Oc1ccc(CNc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cc1.Fc1ccc(CNc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cc1
InChIInChI=1S/C19H19F3N2O2.C18H19FN2O/c20-19(21,22)26-15-7-1-12(2-8-15)10-23-14-5-3-13(4-6-14)18-17-9-16(25-18)11-24-17;19-14-5-1-12(2-6-14)10-20-15-7-3-13(4-8-15)18-17-9-16(22-18)11-21-17/h1-8,16-18,23-24H,9-11H2;1-8,16-18,20-21H,9-11H2/t2*16-,17-,18+/m00/s1
InChIKeySAFHUPAAHWESNM-GBPNEBGOSA-N
XLogP7.24
TPSA75.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline with MolForge

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Related Compounds

US9790230, Example 52
CID 129115578
6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 23440911
N,N-diethyl-2-methyl-4-(trifluoromethyl)aniline;N,N-diethyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;N-(2-methoxyethyl)-N,2-dimethyl-4-(trifluoromethyl)aniline;N-methyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-amine;2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;1-[2-[2-methyl-4-(trifluoromethyl)phenoxy]ethyl]piperazine;2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine;1-[2-methyl-4-(trifluoromethyl)phenyl]piperazine;1-[2-methyl-4-(trifluoromethyl)phenyl]pyrrolidine;N,N,2-trimethyl-4-(trifluoromethyl)aniline
CID 157544711
N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 157554615
1-butoxy-2-methyl-4-(trifluoromethyl)benzene;N,N-diethyl-2-methyl-4-(trifluoromethyl)aniline;N,N-diethyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;N-(2-methoxyethyl)-N,2-dimethyl-4-(trifluoromethyl)aniline;2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-amine;2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;1-[2-[2-methyl-4-(trifluoromethyl)phenoxy]ethyl]piperazine;2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine;1-[2-methyl-4-(trifluoromethyl)phenyl]piperazine;1-[2-methyl-4-(trifluoromethyl)phenyl]pyrrolidine;N,N,2-trimethyl-4-(trifluoromethyl)aniline
CID 157593794
N-cyclobutyl-4-propan-2-ylaniline;N-cyclohexyl-4-propan-2-ylaniline;1-cyclopentyloxy-4-propan-2-ylbenzene;4,4-difluoro-1-[(4-propan-2-ylphenyl)methyl]piperidine;3,3-difluoro-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;N,N-dimethyl-4-propan-2-ylaniline;N-ethyl-2-methyl-N-[(4-propan-2-ylphenyl)methyl]oxolan-3-amine;3-ethyl-1-(4-propan-2-ylphenyl)pentan-3-ol;N-(oxolan-3-ylmethyl)-4-propan-2-ylaniline
CID 157939070
N-cyclobutyl-4-propan-2-ylaniline;N-cyclohexyl-4-propan-2-ylaniline;1-cyclopentyloxy-4-propan-2-ylbenzene;4,4-difluoro-1-[(4-propan-2-ylphenyl)methyl]piperidine;3,3-difluoro-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;N,N-dimethyl-4-propan-2-ylaniline;N-ethyl-2-methyl-N-[(4-propan-2-ylphenyl)methyl]oxolan-3-amine;3-ethyl-1-(4-propan-2-ylphenyl)pentan-3-ol;2-methyl-N-(4-propan-2-ylphenyl)oxolan-3-amine;N-(oxolan-3-ylmethyl)-4-propan-2-ylaniline;1-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)pyrrolidine
CID 158018354
N-cyclobutyl-4-propan-2-ylaniline;1-cyclopentyloxy-4-propan-2-ylbenzene;4,4-difluoro-1-[(4-propan-2-ylphenyl)methyl]piperidine;3,3-difluoro-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;N,N-dimethyl-4-propan-2-ylaniline;N-ethyl-2-methyl-N-[(4-propan-2-ylphenyl)methyl]oxolan-3-amine;3-ethyl-1-(4-propan-2-ylphenyl)pentan-3-ol;2-methyl-N-(4-propan-2-ylphenyl)oxolan-3-amine;N-(oxolan-3-ylmethyl)-4-propan-2-ylaniline;1-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)pyrrolidine
CID 158951320
N,N-diethyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;N-(2-methoxyethyl)-N,2-dimethyl-4-(trifluoromethyl)aniline;N-methyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-amine;2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;1-[2-[2-methyl-4-(trifluoromethyl)phenoxy]ethyl]piperazine;1-[2-[2-methyl-4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine;1-[2-methyl-4-(trifluoromethyl)phenyl]piperazine
CID 160415008
tetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 160882169
N-cyclobutyl-4-propan-2-ylaniline;N-cyclohexyl-4-propan-2-ylaniline;1-cyclopentyloxy-4-propan-2-ylbenzene;4,4-difluoro-1-[(4-propan-2-ylphenyl)methyl]piperidine;3,3-difluoro-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;N,N-dimethyl-4-propan-2-ylaniline;N-ethyl-2-methyl-N-[(4-propan-2-ylphenyl)methyl]oxolan-3-amine;3-ethyl-1-(4-propan-2-ylphenyl)pentan-3-ol;N-(oxolan-3-ylmethyl)-4-propan-2-ylaniline;1-[(4-propan-2-ylphenyl)methyl]-2-(trifluoromethyl)pyrrolidine
CID 162159230
N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline
CID 158811908

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline (CID 160778104) is N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline is FC(F)(F)Oc1ccc(CNc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cc1.Fc1ccc(CNc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline?
The InChIKey is SAFHUPAAHWESNM-GBPNEBGOSA-N. The full InChI is InChI=1S/C19H19F3N2O2.C18H19FN2O/c20-19(21,22)26-15-7-1-12(2-8-15)10-23-14-5-3-13(4-6-14)18-17-9-16(25-18)11-24-17;19-14-5-1-12(2-6-14)10-20-15-7-3-13(4-8-15)18-17-9-16(22-18)11-21-17/h1-8,16-18,23-24H,9-11H2;1-8,16-18,20-21H,9-11H2/t2*16-,17-,18+/m00/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline?
N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline has a molecular weight of 662.73 g/mol, XLogP of 7.24, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 160778104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).